Atomistry » Chlorine » PDB 4myq-4n98 » 4mzs
Atomistry »
  Chlorine »
    PDB 4myq-4n98 »
      4mzs »

Chlorine in PDB 4mzs: Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide

Enzymatic activity of Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide

All present enzymatic activity of Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide:
3.4.22.27;

Protein crystallography data

The structure of Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide, PDB code: 4mzs was solved by A.Kuglstatter, M.Stihle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.48 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.542, 88.959, 120.941, 90.00, 90.00, 90.00
R / Rfree (%) 22.4 / 27

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide (pdb code 4mzs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide, PDB code: 4mzs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4mzs

Go back to Chlorine Binding Sites List in 4mzs
Chlorine binding site 1 out of 2 in the Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:65.9
occ:1.00
 CL1 A:2EV401 0.0 65.9 1.0
C15 A:2EV401 1.7 57.6 1.0
C27 A:2EV401 2.6 54.9 1.0
C6 A:2EV401 2.7 51.9 1.0
O A:HOH514 3.0 22.9 1.0
O12 A:2EV401 3.1 49.2 1.0
S1 A:2EV401 3.3 47.6 1.0
CE A:MET194 3.4 25.5 1.0
N2 A:2EV401 3.6 43.4 1.0
SD A:MET194 3.7 29.1 1.0
C29 A:2EV401 3.9 53.1 1.0
C21 A:2EV401 4.0 52.8 1.0
CD2 A:TYR193 4.1 33.3 1.0
C8 A:2EV401 4.3 38.2 1.0
O A:HOH582 4.4 31.3 1.0
C28 A:2EV401 4.5 53.5 1.0
N A:MET194 4.5 25.3 1.0
C7 A:2EV401 4.6 39.1 1.0
CA A:TYR193 4.6 26.7 1.0
CB A:TYR334 4.7 26.8 1.0
O13 A:2EV401 4.7 42.3 1.0
O B:HOH542 4.7 77.4 1.0
CA A:GLY260 4.7 20.1 1.0
CB A:TYR193 4.8 28.8 1.0
O A:TYR334 4.9 28.9 1.0
CE2 A:TYR193 4.9 34.8 1.0
O A:GLY192 4.9 29.3 1.0
CG A:TYR193 4.9 32.1 1.0
N A:GLY260 5.0 20.0 1.0

Chlorine binding site 2 out of 2 in 4mzs

Go back to Chlorine Binding Sites List in 4mzs
Chlorine binding site 2 out of 2 in the Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mouse Cathepsin S with Covalent Ligand (3S,4S)-1-[(2-Chlorophenyl) Sulfonyl]-N-[(2E)-2-Iminoethyl]-4-(Morpholin-4-Ylcarbonyl) Pyrrolidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:55.2
occ:1.00
 CL1 B:2EV401 0.0 55.2 1.0
C15 B:2EV401 1.7 49.0 1.0
C27 B:2EV401 2.7 47.4 1.0
C6 B:2EV401 2.7 44.7 1.0
O12 B:2EV401 2.9 39.5 1.0
O B:HOH501 3.2 28.9 1.0
S1 B:2EV401 3.2 38.9 1.0
N2 B:2EV401 3.5 36.7 1.0
CE B:MET194 3.5 29.9 1.0
SD B:MET194 3.9 33.0 1.0
C29 B:2EV401 4.0 46.9 1.0
C21 B:2EV401 4.0 44.2 1.0
C8 B:2EV401 4.3 34.7 1.0
CB B:TYR334 4.3 36.9 1.0
C7 B:2EV401 4.4 35.7 1.0
CA B:GLY260 4.4 32.5 1.0
CD2 B:TYR193 4.5 31.0 1.0
C28 B:2EV401 4.5 46.8 1.0
O B:HOH575 4.5 37.9 1.0
O13 B:2EV401 4.6 39.0 1.0
N B:GLY260 4.7 31.9 1.0
CG B:TYR334 4.8 39.6 1.0
N B:MET194 4.9 24.8 1.0
CA B:TYR193 4.9 27.1 1.0
O B:TYR334 5.0 38.5 1.0

Reference:

H.Hilpert, H.Mauser, R.Humm, L.Anselm, H.Kuehne, G.Hartmann, S.Gruener, D.W.Banner, J.Benz, B.Gsell, A.Kuglstatter, M.Stihle, R.Thoma, R.A.Sanchez, H.Iding, B.Wirz, W.Haap. Identification of Potent and Selective Cathepsin S Inhibitors Containing Different Central Cyclic Scaffolds. J.Med.Chem. V. 56 9789 2013.
ISSN: ISSN 0022-2623
PubMed: 24224654
DOI: 10.1021/JM401528K
Page generated: Sun Jul 21 20:24:08 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy